相关论文: Molecular dynamics study of melting of a bcc metal…
We present molecular dynamics simulations of the thermodynamic melting transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We studied the structural, transport and energetic properties of slabs made of 27 atomic layers…
We present molecular dynamics simulations of the influence of point defects on the shear elastic coefficients of copper. We find that vacancies do not influence these coefficients at all, while the introduction of interstitials causes a…
We report a combined experimental and theoretical study of the melting curve and the structural behavior of vanadium under extreme pressure and temperature. We performed powder x-ray diffraction experiments up to 120 GPa and 4000 K,…
Continuing the arguments in Paper I (arXiv: cond-mat/0405487), we model the temperature dependence of interstitial defects in a surface-free face-centered-cubic (fcc) elemental crystal and obtain the free energy and correlation behavior…
In recent years, orientationally disordered crystals, or plastic crystals, have transformed the field of solid-state cooling due to the significant latent heat and entropy changes associated with their temperature induced molecular…
We present a non-linear elastic model of a coherent transition with discontinuous volume change in an isotropic solid. The model reproduces the anomalous thermodynamics typical of coherent equilibrium including intrinsic hysteresis (for a…
The process of fracture in ductile metals involves the nucleation, growth, and linking of voids. This process takes place both at the low rates involved in typical engineering applications and at the high rates associated with dynamic…
We present results from ab initio calculations of the mechanical properties of the rhombohedral phase (beta) of vanadium metal reported in recent experiments, and other predicted high-pressure phases (gamma and bcc), focusing on properties…
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt-growth dynamics and fine-scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively…
Crystals with low latent heat are predicted to melt from an entropically stabilized body-centered cubic symmetry. At this weakly first-order transition, strongly correlated fluctuations are expected to emerge, which could change the nature…
We investigate theoretically the crucial r\^{o}le of interstitialcies that trigger the melting of a boundary-free crystal. Based on an interstitialcy model that resembles the $J_1$-$J_2$ model of frustrated antiferromagnets with uniaxial…
Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
Molecular dynamics simulations on a three dimensional defective Lennard-Jones solid containing a void are performed in order to investigate detailed properties of hot spot generation. In addition to the temperature, I monitor the number of…
Precise fitting of the experimental data analyzed separately for each identified crystallographic phase alpha, omega, beta, beta prime and beta double prime yield different bulk moduli Bo and Bo prime and different zero pressure volumes…
We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to…
A microscopic picture of the ``preparation'' of a crystal to the transition to liquid state at the approach to melting temperature is proposed. Basing on simple crystallogeometric considerations and the analysis of the computational results…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…